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Hulthén and slater type 2 d functions in some excited configurations of sulphur and phosphorus
Author(s) -
Chandler G. S.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110411
Subject(s) - atomic orbital , slater type orbital , atomic physics , excited state , linear combination of atomic orbitals , chemistry , physics , quantum mechanics , electron
It is shown that a substantial energy improvement is gained by the variational use of Hulthén orbitals, instead of single Slater orbitals, in the 3 d shells of some excited configurations of sulphur and phosphorus. The energies obtained are close to those attained with two‐term Slater functions. In some cases the radial distribution functions from Hulthén orbitals are as good an approximation of SCF radial distributions as those from two‐term Slater orbitals. Single term 2 d functions with only one parameter are found to give almost identical energies and radial distribution functions as those obtained from two‐parameter Hulthén orbitals. It is shown that the relationship between one‐term 2 d orbitals and Hulthén orbitals gives a method of enforcing nuclear cusp conditions on the former with little effect on the energy.